Révision f43a1b4c modules/launch_cp2k_molecule_seule.sh
| b/modules/launch_cp2k_molecule_seule.sh | ||
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| 16 | 16 |
sed "/PROJECT_NAME/c\PROJECT_NAME ${molecule}" ${CP2K_input_molecule} > ${Molecule_results_path}/${molecule}/${molecule}_1/${molecule}.inp
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| 17 | 17 |
sed "s/XXXX/${molecule}/g" ${CP2K_sub} > ${Molecule_results_path}/${molecule}/${molecule}_1/cp2k_gamma.j
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| 18 | 18 |
cp ${Molecule_results_path}/${molecule}_confs/xyz_files/${molecule}_1.xyz ${Molecule_results_path}/${molecule}/${molecule}_1/coord.xyz
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qsub cp2k_gamma.j |
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new_job_id=$(qsub cp2k_gamma.j | awk '{print $3}')
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echo "Submitted job $new_job_id" |
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jobs_owned+=($new_job_id) |
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| 20 | 22 |
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for ((i=2; i<=n; i++)) ; do |
| 22 | 24 |
mkdir ${Molecule_results_path}/${molecule}/${molecule}_$i
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| ... | ... | |
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ln ${Molecule_results_path}/${molecule}/${molecule}_1/cp2k_gamma.j .
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| 25 | 27 |
ln ${Molecule_results_path}/${molecule}/${molecule}_1/${molecule}.inp .
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| 26 | 28 |
cp ${Molecule_results_path}/${molecule}_confs/xyz_files/${molecule}_${i}.xyz coord.xyz
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qsub cp2k_gamma.j |
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new_job_id=$(qsub cp2k_gamma.j | awk '{print $3}')
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echo "Submitted job $new_job_id" |
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jobs_owned+=($new_job_id) |
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done |
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### Attente jusqu'à ce que tous les calculs aient fini |
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go_on=true |
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while [ $go_on == true ]; do |
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all_jobs=`qstat | tail -n+3 | awk '{print $1}'`
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for j1 in ${jobs_owned[@]} ; do
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for j2 in ${all_jobs[@]}; do
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if [ $j1 == $j2 ]; then |
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sleep 30 |
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continue 3 |
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fi |
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done |
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done |
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echo "loop finished" |
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go_on=false |
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done |
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Formats disponibles : Unified diff